Molecule card · MolClass #12610

1914670

1914670: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID: 12610
InChIKey: UHWDUHGIXMLHQL-UHFFFAOYSA-N
Canonical SMILES: COc4ccccc4(NC(=O)CCCN1C(=O)c3cccc2cccc(C1(=O))c23)
Standard InChI: InChI=1S/C23H20N2O4/c1-29-19-12-3-2-11-18(19)24-20(26)13-6-14-25-22(27)16-9-4-7-15-8-5-10-17(21(15)16)23(25)28/h2-5,7-12H,6,13-14H2,1H3,(H,24,26)
Stored Murcko scaffold: c1ccc(cc1)N[CH]CCCN2[CH]c3cccc4cccc([CH]2)c43

Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.

Molecules with the same Murcko scaffold

Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 75.71 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 388.417 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.569; CDK 2.12 · 2026-08-19

Saved model predictions

Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Xenopus Actin Polymerization
Dataset #12 · 1914670